Title : Probing the intermolecular interactions, binding affinity, charge density distribution and dynamics of silibinin in dual targets AChE and BACE1: QTAIM and molecular dynamics perspective.

Pub. Date : 2021 Oct 12

PMID : 34637680






5 Functional Relationships(s)
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1 Probing the intermolecular interactions, binding affinity, charge density distribution and dynamics of silibinin in dual targets AChE and BACE1: QTAIM and molecular dynamics perspective. Silybin acetylcholinesterase (Cartwright blood group) Homo sapiens
2 An experimental study reports that silibinin molecule inhibits both AChE and BACE1 enzymes. Silybin acetylcholinesterase (Cartwright blood group) Homo sapiens
3 Present study aims to understand the dual binding mechanism of silibinin in the active site of AChE and BACE1 from the intermolecular interactions, conformational flexibility, charge density distribution, binding energy and the stability of molecule. Silybin acetylcholinesterase (Cartwright blood group) Homo sapiens
4 The electrostatic potential map displays the electronegative/positive regions at the interaction zone of silibinin with AChE and BACE1 complexes. Silybin acetylcholinesterase (Cartwright blood group) Homo sapiens
5 The MD simulation confirms that the silibinin molecule is stable in the active site of AChE and BACE1 enzymes. Silybin acetylcholinesterase (Cartwright blood group) Homo sapiens